Flusilazole_0c

Title:	Flusilazole_0c
Browse item:	https://iochem-bd.bsc.es:443/browse/handle/100/285318
Program:	Orca 5.0.3 - RELEASE
Author:	Ieritano, Christian: Haack, Alexander
Formula:	C16H16F2N3Si
Calculation type:	Geometry optimization
Method:	DFT ( wB97X-D3 Grid 0.1 )

JOB |

Atomic coordinates [Å]

38
Flusilazole_0c
C	0.123142	-1.386282	3.035261
Si	0.084168	-0.473906	1.418827
C	0.018944	1.402838	1.866508
N	-0.157289	2.245619	0.684308
C	0.686338	2.447094	-0.301684
N	0.058572	3.232024	-1.184446
C	-1.184070	3.472898	-0.681124
N	-1.330475	2.877154	0.460870
C	1.653542	-0.691626	0.421539
C	2.850796	-0.118342	0.868817
C	4.041338	-0.279468	0.180743
C	4.032895	-1.039517	-0.975694
F	5.171300	-1.200034	-1.646229
C	2.882271	-1.639847	-1.449368
C	1.702058	-1.461158	-0.744279
C	-1.448151	-0.796310	0.409816
C	-1.550785	-0.404840	-0.929696
C	-2.725448	-0.555634	-1.645879
C	-3.818614	-1.111194	-1.005788
F	-4.954693	-1.257908	-1.684699
C	-3.765697	-1.522321	0.311549
C	-2.579335	-1.359424	1.007290
H	1.036165	-1.154196	3.585741
H	0.113120	-2.462907	2.859634
H	-0.725454	-1.138804	3.674195
H	0.907770	1.743467	2.397009
H	-0.844420	1.604796	2.496999
H	1.682444	2.041780	-0.383046
H	-1.932882	4.075612	-1.166842
H	2.873090	0.458289	1.788578
H	4.968416	0.154135	0.530530
H	2.922798	-2.240472	-2.347885
H	0.805062	-1.945561	-1.111301
H	-0.689134	0.010078	-1.443542
H	-2.805541	-0.266741	-2.685102
H	-4.640277	-1.961589	0.771390
H	-2.544117	-1.685732	2.039925
H	0.443907	3.576166	-2.049338

Atom		x	y	z	BASIS SET
Atom		x	y	z	TYPE	(Primitive) / [Contracted]

MOLECULAR INFO


Multiplicity	1
Charge	1

Bond distances

Atom1	Atom2	Distance
C1	Si2	1.856558
C1	H23	1.091102
C1	H24	1.090902
C1	H25	1.090687
Si2	C3	1.930503
Si2	C9	1.872143
Si2	C16	1.862807
C3	N4	1.462510
C3	H26	1.089711
C3	H27	1.087981
N4	N8	1.350972
N4	C5	1.313194
C5	N6	1.337712
C5	H28	1.078483
N6	C7	1.362172
N6	H38	1.007450
C7	N8	1.296339
C7	H29	1.076989
C9	C10	1.400760
C9	C15	1.397736
C10	C11	1.384485
C10	H30	1.085800
C11	C12	1.383869
C11	H31	1.081590
C12	C14	1.381557
C12	F13	1.330920
C14	C15	1.386356
C14	H32	1.081539
C15	H33	1.083491
C16	C17	1.399312
C16	C22	1.397730
C17	C18	1.384012
C17	H34	1.085651
C18	C19	1.383248
C18	H35	1.081600
C19	C21	1.381015
C19	F20	1.331586
C21	C22	1.384935
C21	H36	1.081342
C22	H37	1.083537

Total SCF energy

	Value	Units
Total Energy	-1272.65420468	Eh
Nuclear Repulsion	1904.78424145	Eh
Electronic Energy	-3177.43844613	Eh
One Electron Energy	-5506.76112799	Eh
Two Electron Energy	2329.32268186	Eh
Potential Energy	-2539.87244278	Eh
Kinetic Energy	1267.21823810	Eh
Virial Ratio	2.00428968
Dispersion correction	-0.019957443	Eh

IR spectrum / Vibrational frequencies

Selected frequency :

Population analysis

Loewdin

Mulliken atomic charges

Electrostatic moments

Charge


1

Dipole moment

	NUC	ELEC	TOTAL
x	1.29842	-0.78852	0.50989
y	3.22225	0.23713	3.45939
z	11.84506	-11.99326	-0.14821
μ [Debye]			8.89604

Frontier orbitals

All Homo/Lumo range:

Final results


Total Energy	-1272.65420468	Eh
Final Single Point Energy	-1272.6771783
Nuclear Repulsion	1904.78424145	Eh
Zero point vibrational energy	0.2976642	Eh
Dispersion correction	-0.019957443	Eh


Total enthalpy	-1272.35947504	Eh
Final Gibbs free energy	-1272.42505106	Eh

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